bitertanol_RR_CONF19_gas

Title:	bitertanol_RR_CONF19_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/210672
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C20H23N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bitertanol_RR_CONF19_gas
O	-3.774064	-0.469052	-1.666444
O	-1.068139	-0.663582	-0.931755
N	-2.146637	1.129846	0.081171
N	-2.183765	1.757908	1.261495
N	-2.290071	3.238709	-0.416378
C	-4.465208	-1.106388	0.612819
C	-3.339143	-1.001652	-0.446111
C	-2.037363	-0.313285	0.006165
C	-3.902020	-1.641068	1.932057
C	-5.179099	0.221896	0.883349
C	-5.492341	-2.112235	0.078757
C	0.250363	-0.518944	-0.629391
C	-2.204949	2.030328	-0.913308
C	0.743087	0.076620	0.524975
C	1.137433	-1.027493	-1.573356
C	-2.274918	3.018993	0.913435
C	3.018658	-0.368037	-0.200822
C	2.115158	0.141891	0.724245
C	2.498451	-0.951399	-1.357334
C	4.473180	-0.295373	0.030146
C	5.347614	0.027989	-1.006942
C	5.009647	-0.550195	1.291925
C	6.714679	0.092100	-0.790434
C	6.376168	-0.482544	1.510768
C	7.235069	-0.162367	0.469854
H	-3.032299	-2.031654	-0.661694
H	-1.761046	-0.645076	1.010751
H	-3.300695	-0.899263	2.459648
H	-4.717148	-1.921428	2.600675
H	-3.289692	-2.533378	1.780167
H	-5.998570	0.054038	1.584066
H	-5.642265	0.651429	-0.009336
H	-4.527897	0.972550	1.327162
H	-6.318650	-2.221315	0.782830
H	-5.047350	-3.099417	-0.061349
H	-5.910560	-1.800572	-0.878050
H	-4.332598	0.294350	-1.494928
H	-2.156830	1.766873	-1.957669
H	0.094121	0.518104	1.268869
H	0.747297	-1.496133	-2.467374
H	-2.327001	3.808446	1.646538
H	2.483262	0.632968	1.616177
H	3.169783	-1.380844	-2.090221
H	4.951242	0.257226	-1.988285
H	4.351443	-0.828718	2.105554
H	7.375026	0.351427	-1.607597
H	6.771997	-0.690315	2.496284
H	8.302345	-0.111305	0.639629

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C7	1.400725
O1	H37	0.961333
O2	C8	1.393484
O2	C12	1.360438
N3	C8	1.449205
N3	C13	1.342854
N3	N4	1.337537
N4	C16	1.311408
N5	C16	1.347927
N5	C13	1.309339
C6	C7	1.549298
C6	C11	1.533608
C6	C10	1.532046
C6	C9	1.530834
C7	C8	1.540465
C7	H26	1.096145
C8	H27	1.093448
C9	H30	1.092810
C9	H28	1.090971
C9	H29	1.090910
C10	H32	1.093576
C10	H31	1.091198
C10	H33	1.088354
C11	H35	1.091868
C11	H34	1.091056
C11	H36	1.089734
C12	C15	1.391612
C12	C14	1.389257
C13	H38	1.078153
C14	C18	1.388001
C14	H39	1.081408
C15	C19	1.380154
C15	H40	1.082173
C16	H41	1.078605
C17	C20	1.474537
C17	C19	1.395868
C17	C18	1.389996
C18	H42	1.082682
C19	H43	1.082697
C20	C22	1.394567
C20	C21	1.394543
C21	C23	1.385587
C21	H44	1.082910
C22	C24	1.385586
C22	H45	1.082959
C23	C25	1.387042
C23	H46	1.082157
C24	C25	1.386985
C24	H47	1.082170
C25	H48	1.081901

Total SCF energy

	Value	Units
Total Energy	-1090.75592788	Eh
Nuclear Repulsion	2135.03234554	Eh
Electronic Energy	-3225.78827342	Eh
One Electron Energy	-5722.10155900	Eh
Two Electron Energy	2496.31328558	Eh
Potential Energy	-2176.77950313	Eh
Kinetic Energy	1086.02357525	Eh
Virial Ratio	2.00435750
Dispersion correction	-0.024476391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.10800	18.75218	-0.35583
y	-9.57643	8.83077	-0.74566
z	7.29048	-6.80034	0.49014
μ [Debye]			2.44179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1090.75592788	Eh
Final Single Point Energy	-1090.78040427
Nuclear Repulsion	2135.03234554	Eh
Dispersion correction	-0.024476391	Eh

Report data

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